methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate

C18H20BrNO5 — CID 129038907

IUPACmethyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
SMILESCCOc1cccc(N(O)C(=O)OC)c1COc1ccc(C)cc1Br
InChIInChI=1S/C18H20BrNO5/c1-4-24-16-7-5-6-15(20(22)18(21)23-3)13(16)11-25-17-9-8-12(2)10-14(17)19/h5-10,22H,4,11H2,1-3H3
InChIKeyPSXFTUCAZIXHTA-UHFFFAOYSA-N
MW410.26 g/mol
LogP4.70
Rot. Bonds6

About methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate

methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate (PubChem CID 129038907) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
PubChem CID129038907
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namemethyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
SMILESCCOc1cccc(N(O)C(=O)OC)c1COc1ccc(C)cc1Br
InChIInChI=1S/C18H20BrNO5/c1-4-24-16-7-5-6-15(20(22)18(21)23-3)13(16)11-25-17-9-8-12(2)10-14(17)19/h5-10,22H,4,11H2,1-3H3
InChIKeyPSXFTUCAZIXHTA-UHFFFAOYSA-N
XLogP4.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 126587835
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-methylpropanamide
CID 129038967
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-1,3-dimethylurea
CID 129038819
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate (CID 129038907) is methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate is CCOc1cccc(N(O)C(=O)OC)c1COc1ccc(C)cc1Br.
What is the InChIKey of methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate?
The InChIKey is PSXFTUCAZIXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-4-24-16-7-5-6-15(20(22)18(21)23-3)13(16)11-25-17-9-8-12(2)10-14(17)19/h5-10,22H,4,11H2,1-3H3.
What are the key properties of methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate?
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate has a molecular weight of 410.26 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate is sourced from PubChem (CID 129038907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).